N-{[2-(3,4-difluorophenoxy)pyridin-3-yl]methyl}-2-hydroxypropanamide

• ChemBase编号: 471813
• 分子式: C15H14F2N2O3
• 平均质量: 308.2800664
• 单一同位素质量: 308.09724876
• SMILES: c1(c(CNC(=O)C(O)C)cccn1)Oc1cc(c(cc1)F)F
• Canonical SMILES: O=C(C(O)C)NCc1cccnc1Oc1ccc(c(c1)F)F
• InChI: InChI=1S/C15H14F2N2O3/c1-9(20)14(21)19-8-10-3-2-6-18-15(10)22-11-4-5-12(16)13(17)7-11/h2-7,9,20H,8H2,1H3,(H,19,21)
• InChIKey: TYBZAMKHPRSGGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(3,4-difluorophenoxy)pyridin-3-yl]methyl}-2-hydroxypropanamide
• IUPAC传统名: N-{[2-(3,4-difluorophenoxy)pyridin-3-yl]methyl}-2-hydroxypropanamide
• 别名: N-{[2-(3,4-difluorophenoxy)pyridin-3-yl]methyl}-2-hydroxypropanamide

理论计算性质

JChem

• Acid pKa: 11.910245
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.8317881
• LogD (pH = 7.4): 1.8318405
• Log P: 1.8318532
• 摩尔折射率: 75.0015 cm^3
• 极化性: 28.420263 Å^3
• 极化表面积: 71.45 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.45
• LOG S: -2.69
• 极化表面积: 71.45 Å^2
• 可自由旋转的化学键: 5